N-(1,3-dihydroxyoctadeca-4,8-dien-2-yl)-14-methylheptadecanamide

Details

• Internal ID: 53b554a2-970d-440b-9c54-49d22a9a302a
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Ceramides
• IUPAC Name: N-(1,3-dihydroxyoctadeca-4,8-dien-2-yl)-14-methylheptadecanamide
• InChI: InChI=1S/C36H69NO3/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-35(39)34(32-38)37-36(40)31-27-24-21-18-15-14-16-19-22-25-29-33(3)28-5-2/h13,17,26,30,33-35,38-39H,4-12,14-16,18-25,27-29,31-32H2,1-3H3,(H,37,40)
• InChI Key: OTUFJUQBJVHTHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₉NO₃
• Molecular Weight: 563.90 g/mol
• Exact Mass: 563.52774506 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 12.70
• Atomic LogP (AlogP): 9.98
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9644	96.44%
Caco-2	-	0.8255	82.55%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8050	80.50%
OATP2B1 inhibitior	+	0.5727	57.27%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8291	82.91%
BSEP inhibitior	+	0.8697	86.97%
P-glycoprotein inhibitior	+	0.6101	61.01%
P-glycoprotein substrate	-	0.6573	65.73%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.6493	64.93%
CYP2C9 inhibition	-	0.5324	53.24%
CYP2C19 inhibition	-	0.8440	84.40%
CYP2D6 inhibition	+	0.7866	78.66%
CYP1A2 inhibition	+	0.8029	80.29%
CYP2C8 inhibition	-	0.8421	84.21%
CYP inhibitory promiscuity	-	0.6518	65.18%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9677	96.77%
Eye irritation	-	0.8589	85.89%
Skin irritation	-	0.8315	83.15%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7160	71.60%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6165	61.65%
skin sensitisation	-	0.9336	93.36%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4905	49.05%
Acute Oral Toxicity (c)	III	0.6112	61.12%
Estrogen receptor binding	+	0.6715	67.15%
Androgen receptor binding	-	0.8270	82.70%
Thyroid receptor binding	-	0.5638	56.38%
Glucocorticoid receptor binding	-	0.5124	51.24%
Aromatase binding	-	0.6010	60.10%
PPAR gamma	+	0.5373	53.73%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6034	60.34%
Fish aquatic toxicity	-	0.4768	47.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.76%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.88%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.91%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.77%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.45%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.77%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.35%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.33%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	92.30%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.73%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.61%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.15%	91.81%
CHEMBL299	P17252	Protein kinase C alpha	88.83%	98.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.51%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.55%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.35%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.10%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.89%	92.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.12%	96.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.06%	86.67%
CHEMBL340	P08684	Cytochrome P450 3A4	84.91%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	84.88%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	84.61%	97.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.52%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	84.28%	87.45%
CHEMBL256	P0DMS8	Adenosine A3 receptor	83.69%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.64%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.09%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.98%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.81%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.85%	96.90%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.35%	89.33%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.33%	95.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.15%	96.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.08%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.78%	98.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.71%	82.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.33%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.12%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72804017
• LOTUS: LTS0010725
• wikiData: Q105199850